2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile

C13H11ClN4O — CID 114002701

IUPAC2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCOc1c(Cl)ncnc1Nc1cccc(C)c1C#N
InChIInChI=1S/C13H11ClN4O/c1-8-4-3-5-10(9(8)6-15)18-13-11(19-2)12(14)16-7-17-13/h3-5,7H,1-2H3,(H,16,17,18)
InChIKeyZSEUQKFEOJEOGF-UHFFFAOYSA-N
MW274.71 g/mol
LogP3.06
Rot. Bonds3

About 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile

2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile (PubChem CID 114002701) has the molecular formula C13H11ClN4O and a molecular weight of 274.71 g/mol. Its IUPAC name is 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile.

Molecular Properties

Compound Name2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile
PubChem CID114002701
Molecular FormulaC13H11ClN4O
Molecular Weight274.71 g/mol
Exact Mass274.06
IUPAC Name2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile
SMILESCOc1c(Cl)ncnc1Nc1cccc(C)c1C#N
InChIInChI=1S/C13H11ClN4O/c1-8-4-3-5-10(9(8)6-15)18-13-11(19-2)12(14)16-7-17-13/h3-5,7H,1-2H3,(H,16,17,18)
InChIKeyZSEUQKFEOJEOGF-UHFFFAOYSA-N
XLogP3.06
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.71
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-bromo-2-methylphenyl)-6-chloro-5-methoxypyrimidin-4-amine
CID 107636954
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-6-methylbenzonitrile
CID 107800154
N-(2-bromo-5-chloro-4-methylphenyl)-6-chloro-5-methoxypyrimidin-4-amine
CID 104724894
2-[(6-amino-5-nitropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107801897
2-(2-cyano-3-methylanilino)-4,6-dimethylpyridine-3-carbonitrile
CID 107805421
N-(4-bromo-2,3-dichlorophenyl)-6-chloro-5-methoxypyrimidin-4-amine
CID 107792305
2-[(3,5-dichloro-6-hydrazinyl-2-pyridinyl)amino]-6-methylbenzonitrile
CID 107802103
6-chloro-5-methyl-N-(2-methylphenyl)pyrimidin-4-amine
CID 63734039
6-chloro-4-N-(2-methylquinolin-5-yl)pyrimidine-4,5-diamine
CID 23477635
2-[(2-chloro-6-methylpyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 114002705
6-chloro-4-N-(4-methoxy-2-methylphenyl)pyrimidine-4,5-diamine
CID 63024300
2-[(2-amino-6-chloropyrimidin-4-yl)amino]-6-methylbenzonitrile
CID 107800146

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile?
The IUPAC name of 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile (CID 114002701) is 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile.
What is the SMILES notation for 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile?
The canonical SMILES for 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile is COc1c(Cl)ncnc1Nc1cccc(C)c1C#N.
What is the InChIKey of 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile?
The InChIKey is ZSEUQKFEOJEOGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN4O/c1-8-4-3-5-10(9(8)6-15)18-13-11(19-2)12(14)16-7-17-13/h3-5,7H,1-2H3,(H,16,17,18).
What are the key properties of 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile?
2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile has a molecular weight of 274.71 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-methoxypyrimidin-4-yl)amino]-6-methylbenzonitrile is sourced from PubChem (CID 114002701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).